(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine

C24H20IrNO3- — CID 153474938

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-c1cc2cc(-c3ccccc3)oc2cn1
InChIInChI=1S/C19H12NO.C5H8O2.Ir/c1-3-7-14(8-4-1)17-11-16-12-18(21-19(16)13-20-17)15-9-5-2-6-10-15;1-4(6)3-5(2)7;/h1-7,9-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCUNYDJIUGCKDAZ-LWFKIUJUSA-N
MW562.65 g/mol
LogP6.00
Rot. Bonds3

About (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine

(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine (PubChem CID 153474938) has the molecular formula C24H20IrNO3- and a molecular weight of 562.65 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine
PubChem CID153474938
Molecular FormulaC24H20IrNO3-
Molecular Weight562.65 g/mol
Exact Mass563.11
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-c1cc2cc(-c3ccccc3)oc2cn1
InChIInChI=1S/C19H12NO.C5H8O2.Ir/c1-3-7-14(8-4-1)17-11-16-12-18(21-19(16)13-20-17)15-9-5-2-6-10-15;1-4(6)3-5(2)7;/h1-7,9-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCUNYDJIUGCKDAZ-LWFKIUJUSA-N
XLogP6.00
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methylphenyl)-5-(3-phenylbenzene-6-id-1-yl)furo[2,3-c]pyridine
CID 155626083
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-phenylfuro[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626772
2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628597
2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626171
2-(2,6-dimethylphenyl)-5-phenylfuro[3,2-b]pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-methylphenyl)-5-phenylfuro[3,2-b]pyridine;2-phenyl-5-phenylfuro[3,2-b]pyridine;5-phenyl-2-(2,4,6-trimethylphenyl)furo[3,2-b]pyridine
CID 159663454
2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626403
5-(3,5-dimethylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626590
5-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylfuro[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-fluorophenyl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-phenylfuro[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
CID 161128102
(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine
CID 155629226
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
CID 155629104

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine (CID 153474938) is (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine is CC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-c1cc2cc(-c3ccccc3)oc2cn1.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine?
The InChIKey is CUNYDJIUGCKDAZ-LWFKIUJUSA-N. The full InChI is InChI=1S/C19H12NO.C5H8O2.Ir/c1-3-7-14(8-4-1)17-11-16-12-18(21-19(16)13-20-17)15-9-5-2-6-10-15;1-4(6)3-5(2)7;/h1-7,9-13H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine?
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine has a molecular weight of 562.65 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine is sourced from PubChem (CID 153474938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).